59890106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 21 21 21 23 24 25 26 26 26 27 27 27 28 28 28 29 15 19 29 31 17 22 40 22 23 12 26 30 48 30 15 17 18 16 23 36 24 25 31 31 49 50 16 32 17 33 20 22 20 34 35 21 37 38 39 24 25 29 27 28 30 41 42 43 44 45 46 47 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 15 1 10 16 32 3 1 16 11 15 17 33 3 1 12 -1 7 24 25 23 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 3.732 10.5662 6.312 2.866 4.5981 7.5393 6.7569 6.9409 5.2688 4.5981 6.312 7.7233 9.3109 10.9403 4.5981 5.6064 5.6064 3.732 2.866 2.866 2 3.732 7.2785 7.9841 8.9506 6.496 7.4614 5.5307 9.7264 6.2352 10.3094 4.7573 5.3673 2.2554 2.654 6.1503 2.31 1.4631 1.69 2.866 7.2998 8.06 7.6231 5.6924 4.9321 5.369 9.6927 6.7792 11.5525 10.7193 0.5023 0.0067 2.715 4.0023 4.0023 1.5118 -1.3844 -4.0237 -3.572 2.0023 0.2896 -1.1276 1.0275 1.749 1.0023 0.9981 2.0064 2.5023 1.0023 2.0023 2.5023 3.5023 0.5464 -0.1622 0.0947 -2.3498 -2.6106 -2.089 -0.5362 -3.3152 0.9731 0.4031 0.4261 1.1099 0.4197 -0.309 3.0392 2.8123 1.9653 4.6223 -3.2091 -2.7723 -2.012 -1.4904 -1.9273 -2.6875 -1.1553 -4.6223 1.6507 2.3282 8 8 8 8 3 3 8 2 2 13 13 15 16 25 29 31 25 31 1 11 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 890 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800600000000000000000000000580160000000200000000000100000018000001E04140800000C6CC5D604A39913D81208AC0305F27C0200F0A9610A39000895F8205883649820C421145000001602B111200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(2-carboxypropan-2-yloxyimino)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethyl)oximino-acetyl]amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N5O7S2/c1-6-4-30-13-9(12(24)22(13)10(6)14(25)26)20-11(23)8(7-5-31-16(18)19-7)21-29-17(2,3)15(27)28/h5,9,13H,4H2,1-3H3,(H2,18,19)(H,20,23)(H,25,26)(H,27,28)/b21-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCXNBQYXNRGAEZ-WNFQYIGGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.07259031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N5O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C(C(C2=O)NC(=O)C(=NOC(C)(C)C(=O)O)C3=CSC(=N3)N)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C(C(C2=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 238 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.07259031 31 2 0 2 1 1 0 0 1 -1